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Recommended PDB -> mmCIF Data Item Correspondences

Last Update: 1-March-2010

This document tabulates the correspondences between data items in the structured records of the PDB file format and data items defined in the mmCIF dictionary. The PDB records in the following list are linked to tables which provide the mmCIF data item correspondences. The mmCIF data items are linked to their corresponding dictionary definitions.

PDB Data Records


PDB record HEADER

Field Name mmCIF Data Item  
  Section     n.a.    
  Classification     _struct_keywords.pdbx_keywords    
  Initial_Deposition_Date     _database_PDB_rev.date_original    
  Structure_ID     _entry.id    


PDB record OBSLTE

Field Name mmCIF Data Item  
  Section     _pdbx_database_PDB_obs_spr.id    
  Continuation     n.a.    
  Date     _pdbx_database_PDB_obs_spr.date    
  ID_old     _pdbx_database_PDB_obs_spr.replace_pdb_id    
  ID_new     _pdbx_database_PDB_obs_spr.pdb_id    


PDB record TITLE

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Title     _struct.title    


PDB record SPLIT

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  PDB_ID     _pdbx_database_related.db_id    


PDB record CAVEAT

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  PDB_ID     _database_PDB_caveat.id    
  Comment     _database_PDB_caveat.text    


PDB record COMPND

Keyword Name mmCIF Data Item  
  MOLECULE     _entity.pdbx_description    
  FRAGMENT     _entity_keywords.pdbx_fragment    
  SYNONYM     _entity_name_com.name    
  EC     _entity_keywords.pdbx_ec    
  MUTATION     _entity_keywords.pdbx_mutation    
  OTHER_DETAILS     _entity.details    


PDB record SOURCE

Keyword Name mmCIF Data Item  
FRAGMENT   _entity_src_nat.pdbx_fragment  
   _entity_src_gen.pdbx_gene_src_fragment - and/or -
ORGANISM_SCIENTIFIC   _entity_src_nat.pdbx_organism_scientific  
   _entity_src_gen.pdbx_gene_src_scientific_name - and/or -
   _pdbx_entity_src_syn.organism_scientific - and/or -
ORGANISM_COMMON   _entity_src_nat.common_name  
   _entity_src_gen.gene_src_common_name - and/or -
   _pdbx_entity_src_syn.organism_common_name - and/or -
ORGANISM_TAXID   _entity_src_nat.pdbx_ncbi_taxonomy_id  
   _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id - and/or -
   _pdbx_entity_src_syn.ncbi_taxonomy_id - and/or -
STRAIN   _entity_src_nat.strain  
   _entity_src_gen.gene_src_strain - and/or -
VARIANT   _entity_src_nat.pdbx_variant  
   _entity_src_gen.pdbx_gene_src_variant - and/or -
CELL_LINE   _entity_src_nat.pdbx_cell_line  
   _entity_src_gen.pdbx_gene_src_cell_line - and/or -
ATCC   _entity_src_nat.pdbx_atcc  
   _entity_src_gen.pdbx_gene_src_atcc - and/or -
ORGAN   _entity_src_nat.pdbx_organ  
   _entity_src_gen.pdbx_gene_src_organ - and/or -
TISSUE   _entity_src_nat.tissue  
   _entity_src_gen.gene_src_tissue - and/or -
CELL   _entity_src_nat.pdbx_cell  
   _entity_src_gen.pdbx_gene_src_cell - and/or -
ORGANELLE   _entity_src_nat.pdbx_organelle  
   _entity_src_gen.pdbx_gene_src_organelle - and/or -
SECRETION   _entity_src_nat.pdbx_secretion  
CELLULAR_LOCATION   _entity_src_nat.pdbx_cellular_location  
   _entity_src_gen.pdbx_gene_src_cellular_location - and/or -
PLASMID   _entity_src_nat.pdbx_plasmid_name  
GENE   _entity_src_gen.pdbx_gene_src_gene  
EXPRESSION_SYSTEM   _entity_src_gen.pdbx_host_org_scientific_name  
EXPRESSION_SYSTEM_COMMON   _entity_src_gen.host_org_common_name  
EXPRESSION_SYSTEM_TAXID   _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id  
EXPRESSION_SYSTEM_STRAIN   _entity_src_gen.pdbx_host_org_strain  
EXPRESSION_SYSTEM_VARIANT   _entity_src_gen.pdbx_host_org_variant  
EXPRESSION_SYSTEM_CELL_LINE   _entity_src_gen.pdbx_host_org_cell_line  
EXPRESSION_SYSTEM_ATCC_NUMBER   _entity_src_gen.pdbx_host_org_atcc  
EXPRESSION_SYSTEM_ORGAN   _entity_src_gen.pdbx_host_org_organ  
EXPRESSION_SYSTEM_TISSUE   _entity_src_gen.pdbx_host_org_tissue  
EXPRESSION_SYSTEM_CELL   _entity_src_gen.pdbx_host_org_cell  
EXPRESSION_SYSTEM_ORGANELLE   _entity_src_gen.pdbx_host_org_organelle  
EXPRESSION_SYSTEM_CELLULAR_LOCATION   _entity_src_gen.pdbx_host_org_cellular_location  
EXPRESSION_SYSTEM_VECTOR_TYPE   _entity_src_gen.pdbx_host_org_vector_type  
EXPRESSION_SYSTEM_VECTOR   _entity_src_gen.pdbx_host_org_vector  
EXPRESSION_SYSTEM_PLASMID   _entity_src_gen.plasmid_name  
EXPRESSION_SYSTEM_GENE   _entity_src_gen.pdbx_host_org_gene  
OTHER_DETAILS   _entity_src_nat.details  
   _entity_src_gen.pdbx_description - and/or -
   _pdbx_entity_src_syn.details - and/or -


PDB record KEYWDS

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Keywords_PDB     _struct_keywords.text    


PDB record EXPDTA

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Experimental_Technique     _exptl.method    


PDB record MDLTYP

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Details     _struct.pdbx_model_type_details    


PDB record AUTHOR

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Author1     _audit_author.name    


PDB record REVDAT

Field Name mmCIF Data Item  
  Section     n.a.    
  Revision_Number     _database_PDB_rev.num    
  Continuation     n.a.    
  Revision_Date     _database_PDB_rev.date    
  Revision_ID     _database_PDB_rev.replaces    
  Revision_Type     _database_PDB_rev.mod_type    
  Revision_Records     _database_PDB_rev_record.type    
  Revision_Record2     _database_PDB_rev_record.type    
  Revision_Record3     _database_PDB_rev_record.type    
  Revision_Record4     _database_PDB_rev_record.type    


PDB record SPRSDE

Field Name mmCIF Data Item  
  Section     _pdbx_database_PDB_obs_spr.id    
  Continuation     n.a.    
  Date     _pdbx_database_PDB_obs_spr.date    
  ID_new     _pdbx_database_PDB_obs_spr.pdb_id    
  ID_old     _pdbx_database_PDB_obs_spr.replace_pdb_id    


PDB record JRNL

Field Name mmCIF Data Item  
  Section     _citation.id    
  AUTH     _citation_author.name    
  EDIT     _citation_editor.name    
  TITL     _citation.title    
  REF     _citation.journal_abbrev    
  REF VOLUME     _citation.journal_volume    
  REF PAGE     _citation.page_first    
      _citation.page_last    
  REF YEAR     _citation.year    
  REFN ASTM     _citation.journal_id_ASTM    
  REFN ISSN     _citation.journal_id_ISSN    
  REFN ISBN     _citation.book_id_ISBN    
  REFN COUNTRY     _citation.country    
  PMID     _citation.pdbx_database_id_PubMed    
  DOI     _citation.pdbx_database_id_DOI    


PDB record REMARK 3 (Program X-PLOR)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using X-PLOR   
REFINEMENT.   
PROGRAM : X-PLOR _computing.structure_refinement  
AUTHORS : BRUNGER   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
DATA CUTOFF HIGH (ABS(F)) : _refine.pdbx_data_cutoff_high_absF  
DATA CUTOFF LOW (ABS(F)) : _refine.pdbx_data_cutoff_low_absF  
COMPLETENESS (WORKING+TEST) (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error  
FIT IN THE HIGHEST RESOLUTION BIN.  
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used  
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high  
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low  
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs  
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work  
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work  
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free  
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free  
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free  
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED COORDINATE ERROR.  
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs  
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs  
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs  
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.  
ESD FROM C-V LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_free  
ESD FROM C-V SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_free  
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal  
BOND LENGTHS (A) :x_bond_d  
BOND ANGLES (DEGREES) :x_angle_deg  
DIHEDRAL ANGLES (DEGREES) :x_dihedral_angle_d  
IMPROPER ANGLES (DEGREES) :x_improper_angle_d  
ISOTROPIC THERMAL MODEL : _refine.pdbx_isotropic_thermal_model  
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
MAIN-CHAIN BOND (A**2) :x_mcbond_it  
MAIN-CHAIN ANGLE (A**2) :x_mcangle_it  
SIDE-CHAIN BOND (A**2) :x_scbond_it  
SIDE-CHAIN ANGLE (A**2) :x_scangle_it  
NCS MODEL : _refine_ls_restr_ncs.ncs_model_details  
NCS RESTRAINTS. RMS SIGMA/WEIGHT  
GROUP POSITIONAL (A) : _refine_ls_restr_ncs.weight_position  
GROUP B-FACTOR (A**2) : _refine_ls_restr_ncs.weight_B_iso  
PARAMETER FILE : _pdbx_xplor_file.param_file  
TOPOLOGY FILE : _pdbx_xplor_file.topol_file  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program CNS)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using CNS   
REFINEMENT.   
PROGRAM : CNS _computing.structure_refinement  
AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,   
GROS,GROSSE-KUNSTLEVE,JIANG,   
KUSZEWSKI,NILGES,PANNU,READ,   
RICE,SIMONSON,WARREN   
REFINEMENT TARGET : _refine.pdbx_stereochemistry_target_values  
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
DATA CUTOFF HIGH (ABS(F)) : _refine.pdbx_data_cutoff_high_absF  
DATA CUTOFF LOW (ABS(F)) : _refine.pdbx_data_cutoff_low_absF  
COMPLETENESS (WORKING+TEST) (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error  
FIT IN THE HIGHEST RESOLUTION BIN.  
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used  
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high  
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low  
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs  
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work  
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work  
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free  
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free  
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free  
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED COORDINATE ERROR.  
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs  
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs  
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs  
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.  
ESD FROM C-V LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_free  
ESD FROM C-V SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_free  
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal  
BOND LENGTHS (A) :c_bond_d  
BOND ANGLES (DEGREES) :c_angle_deg  
DIHEDRAL ANGLES (DEGREES) :c_dihedral_angle_d  
IMPROPER ANGLES (DEGREES) :c_improper_angle_d  
ISOTROPIC THERMAL MODEL : _refine.pdbx_isotropic_thermal_model  
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
MAIN-CHAIN BOND (A**2) :c_mcbond_it  
MAIN-CHAIN ANGLE (A**2) :c_mcangle_it  
SIDE-CHAIN BOND (A**2) :c_scbond_it  
SIDE-CHAIN ANGLE (A**2) :c_scangle_it  
BULK SOLVENT MODELING.  
METHOD USED : _refine.solvent_model_details  
KSOL : _refine.solvent_model_param_ksol  
BSOL : _refine.solvent_model_param_bsol  
NCS MODEL : _refine_ls_restr_ncs.ncs_model_details  
NCS RESTRAINTS. RMS SIGMA/WEIGHT  
GROUP POSITIONAL (A) : _refine_ls_restr_ncs.weight_position  
GROUP B-FACTOR (A**2) : _refine_ls_restr_ncs.weight_B_iso  
PARAMETER FILE : _pdbx_xplor_file.param_file  
TOPOLOGY FILE : _pdbx_xplor_file.topol_file  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program NUCLSQ)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using NUCLSQ   
REFINEMENT.   
PROGRAM : NUCLSQ _computing.structure_refinement  
AUTHORS : WESTHOF,DUMAS,MORAS   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
FIT/AGREEMENT OF MODEL WITH ALL DATA.  
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff  
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff  
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff  
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff  
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff  
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED COORDINATE ERROR.  
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs  
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs  
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs  
RMS DEVIATIONS FROM IDEAL VALUES.  
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
SUGAR-BASE BOND DISTANCE (A) :n_sugar_bond_d  
SUGAR-BASE BOND ANGLE DISTANCE (A) :n_sugar_bond_angle_d  
PHOSPHATE BONDS DISTANCE (A) :n_phos_bond_d  
PHOSPHATE BOND ANGLE, H-BOND (A) :n_phos_bond_angle_d  
PLANE RESTRAINT (A) :n_plane_restr  
CHIRAL-CENTER RESTRAINT (A**3) :n_chiral_restr  
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal and .dev_ideal_target  
SINGLE TORSION CONTACT (A) :n_singtor_nbd  
MULTIPLE TORSION CONTACT (A) :n_multtor_nbd  
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
SUGAR-BASE BONDS (A**2) :n_sugar_bond_it  
SUGAR-BASE ANGLES (A**2) :n_sugar_angle_it  
PHOSPHATE BONDS (A**2) :n_phos_bond_it  
PHOSPHATE BOND ANGLE, H-BOND (A**2) :n_phos_angle_it  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program PROLSQ)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using PROLSQ,   
CCP4, PROFFT, GPRLSA, ...   
REFINEMENT.   
PROGRAM : PROLSQ _computing.structure_refinement  
AUTHORS :   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
FIT/AGREEMENT OF MODEL WITH ALL DATA.  
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff  
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff  
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff  
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff  
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff  
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED COORDINATE ERROR.  
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs  
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs  
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs  
RMS DEVIATIONS FROM IDEAL VALUES.  
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
BOND LENGTH (A) :p_bond_d  
ANGLE DISTANCE (A) :p_angle_d  
INTRAPLANAR 1-4 DISTANCE (A) :p_planar_d  
H-BOND OR METAL COORDINATION (A) :p_hb_or_metal_coord  
PLANE RESTRAINT (A) :p_plane_restr  
CHIRAL-CENTER RESTRAINT (A**3) :p_chiral_restr  
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal and .dev_ideal_target  
SINGLE TORSION (A) :p_singtor_nbd  
MULTIPLE TORSION (A) :p_multtor_nbd  
H-BOND (X...Y) (A) :p_xyhbond_nbd  
H-BOND (X-H...Y) (A) :p_xhyhbond_nbd  
CONFORMATIONAL TORSION ANGLE RESTRAINTS. _refine_ls_restr.dev_ideal and .dev_ideal_target  
SPECIFIED (DEGREES) :p_special_tor  
PLANAR (DEGREES) :p_planar_tor  
STAGGERED (DEGREES) :p_staggered_tor  
TRANSVERSE (DEGREES) :p_transverse_tor  
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
MAIN-CHAIN BOND (A**2) :p_mcbond_it  
MAIN-CHAIN ANGLE (A**2) :p_mcangle_it  
SIDE-CHAIN BOND (A**2) :p_scbond_it  
SIDE-CHAIN ANGLE (A**2) :p_scangle_it  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program REFMAC)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using REFMAC   
REFINEMENT.   
PROGRAM : REFMAC _computing.structure_refinement  
AUTHORS : MURSHUDOV,VAGIN,DODSON   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED OVERALL COORDINATE ERROR.  
ESU BASED ON R VALUE (A): _refine.pdbx_overall_ESU_R  
ESU BASED ON FREE R VALUE (A): _refine.pdbx_overall_ESU_R_Free  
ESU BASED ON MAXIMUM LIKELIHOOD (A): _refine.overall_SU_ML  
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): _refine.overall_SU_B  
RMS DEVIATIONS FROM IDEAL VALUES.  
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
BOND LENGTH (A) :p_bond_d  
ANGLE DISTANCE (A) :p_angle_d  
INTRAPLANAR 1-4 DISTANCE (A) :p_planar_d  
H-BOND OR METAL COORDINATION (A) :p_hb_or_metal_coord  
PLANE RESTRAINT (A) :p_plane_restr  
CHIRAL-CENTER RESTRAINT (A**3) :p_chiral_restr  
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal and .dev_ideal_target  
SINGLE TORSION (A) :p_singtor_nbd  
MULTIPLE TORSION (A) :p_multtor_nbd  
H-BOND (X...Y) (A) :p_xyhbond_nbd  
H-BOND (X-H...Y) (A) :p_xhyhbond_nbd  
CONFORMATIONAL TORSION ANGLE RESTRAINTS. _refine_ls_restr.dev_ideal and .dev_ideal_target  
SPECIFIED (DEGREES) :p_special_tor  
PLANAR (DEGREES) :p_planar_tor  
STAGGERED (DEGREES) :p_staggered_tor  
TRANSVERSE (DEGREES) :p_transverse_tor  
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal and .dev_ideal_target  
MAIN-CHAIN BOND (A**2) :p_mcbond_it  
MAIN-CHAIN ANGLE (A**2) :p_mcangle_it  
SIDE-CHAIN BOND (A**2) :p_scbond_it  
SIDE-CHAIN ANGLE (A**2) :p_scangle_it  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program REFMAC V5.X)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using REFMAC 5.XXX   
REFINEMENT.   
PROGRAM : REFMAC _computing.structure_refinement  
AUTHORS : MURSHUDOV,VAGIN,DODSON   
REFINEMENT TARGET : _refine.pdbx_stereochemistry_target_values  
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
FIT TO DATA USED IN REFINEMENT.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
FIT IN THE HIGHEST RESOLUTION BIN.  
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used  
BIN RESOLUTION RANGE HIGH : _refine_ls_shell.d_res_high  
BIN RESOLUTION RANGE LOW : _refine_ls_shell.d_res_low  
REFLECTION IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work  
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs  
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work  
BIN FREE R VALUE SET COUNT : _refine_ls_shell.number_reflns_R_free  
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
ALL ATOMS : _refine_hist.number_atoms_total  
B VALUES.  
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate  
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean  
OVERALL ANISOTROPIC B VALUE.  
B11 (A**2) : _refine.aniso_B[1][1]  
B22 (A**2) : _refine.aniso_B[2][2]  
B33 (A**2) : _refine.aniso_B[3][3]  
B12 (A**2) : _refine.aniso_B[1][2]  
B13 (A**2) : _refine.aniso_B[1][3]  
B23 (A**2) : _refine.aniso_B[2][3]  
ESTIMATED OVERALL COORDINATE ERROR.  
ESU BASED ON R VALUE (A): _refine.pdbx_overall_ESU_R  
ESU BASED ON FREE R VALUE (A): _refine.pdbx_overall_ESU_R_Free  
ESU BASED ON MAXIMUM LIKELIHOOD (A): _refine.overall_SU_ML  
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): _refine.overall_SU_B  
CORRELATION COEFFICIENTS.  
CORRELATION COEFFICIENT FO-FC : _refine.correlation_coeff_Fo_to_Fc  
CORRELATION COEFFICIENT FO-FC FREE : _refine.correlation_coeff_Fo_to_Fc_free  
RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT _refine_ls_restr.number, dev_ideal and .dev_ideal_target  
BOND LENGTHS REFINED ATOMS (A):r_bond_refined_d  
BOND LENGTHS OTHERS (A):r_bond_other_d  
BOND ANGLES REFINED ATOMS (DEGREES):r_angle_refined_deg  
BOND ANGLES OTHERS (DEGREES):r_angle_other_deg  
TORSION ANGLES, PERIOD 1 (DEGREES):r_dihedral_angle_1_deg  
TORSION ANGLES, PERIOD 2 (DEGREES):r_dihedral_angle_2_deg  
TORSION ANGLES, PERIOD 3 (DEGREES):r_dihedral_angle_3_deg  
TORSION ANGLES, PERIOD 4 (DEGREES):r_dihedral_angle_4_deg  
CHIRAL-CENTER RESTRAINTS (A**3):r_chiral_restr  
GENERAL PLANES REFINED ATOMS (A):r_gen_planes_refined  
GENERAL PLANES OTHERS (A):r_gen_planes_other  
NON-BONDED CONTACTS REFINED ATOMS (A):r_nbd_refined  
NON-BONDED CONTACTS OTHERS (A):r_nbd_other  
NON-BONDED TORSION REFINED ATOMS (A):r_nbtor_refined  
NON-BONDED TORSION OTHERS (A):r_nbtor_other  
H-BOND (X...Y) REFINED ATOMS (A):r_xyhbond_nbd_refined  
H-BOND (X...Y) OTHERS (A):r_xyhbond_nbd_other  
POTENTIAL METAL-ION REFINED ATOMS (A):r_metal_ion_refined  
POTENTIAL METAL-ION OTHERS (A):r_metal_ion_other  
SYMMETRY VDW REFINED ATOMS (A):r_symmetry_vdw_refined  
SYMMETRY VDW OTHERS (A):r_symmetry_vdw_other  
SYMMETRY H-BOND REFINED ATOMS (A):r_symmetry_hbond_refined  
SYMMETRY H-BOND OTHERS (A):r_symmetry_hbond_other  
SYMMETRY METAL-ION REFINED ATOMS (A):r_symmetry_metal_ion_refined  
SYMMETRY METAL-ION OTHERS (A):r_symmetry_metal_ion_other  
ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT _refine_ls_restr.number, dev_ideal and .dev_ideal_target  
MAIN-CHAIN BOND REFINED ATOMS (A**2):r_mcbond_it  
MAIN-CHAIN BOND OTHER ATOMS (A**2):r_mcbond_other  
MAIN-CHAIN ANGLE REFINED ATOMS (A**2):r_mcangle_it  
SIDE-CHAIN BOND REFINED ATOMS (A**2):r_scbond_it  
SIDE-CHAIN ANGLE REFINED ATOMS (A**2):r_scangle_it  
ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT _refine_ls_restr.number, dev_ideal and .dev_ideal_target  
RIGID-BOND RESTRAINTS (A**2):r_rigid_bond_restr  
SPHERICITY; FREE ATOMS (A**2):r_sphericity_free  
SPHERICITY; BONDED ATOMS (A**2):r_sphericity_bonded  
NCS RESTRAINTS STATISTICS  
NUMBER OF DIFFERENT NCS GROUPS :  
NCS GROUP NUMBER : _struct_ncs_dom.id  
CHAIN NAMES : _struct_ncs_dom.details  
NUMBER OF COMPONENTS NCS GROUP :  
COMPONENT C SSSEQI TO C SSSEQI CODE _struct_ncs_dom_lim.pdbx_component_id  
  _struct_ncs_dom_lim.beg_auth_asym_id  
  _struct_ncs_dom_lim.beg_auth_seq_id  
  _struct_ncs_dom_lim.end_auth_asym_id  
  _struct_ncs_dom_lim.end_auth_seq_id  
  _struct_ncs_dom_lim.pdbx_refine_code  
GROUP CHAIN COUNT RMS WEIGHT _refine_ls_restr_ncs.pdbx_type  
  _refine_ls_restr_ncs.dom_id  
  _refine_ls_restr_ncs.pdbx_asym_id  
  _refine_ls_restr_ncs.pdbx_number  
  _refine_ls_restr_ncs.rms_dev_position  
  _refine_ls_restr_ncs.weight_position  
TIGHT POSITIONAL (A):tight positional  
MEDIUM POSITIONAL (A):medium positional  
LOOSE POSITIONAL (A):loose positional  
TIGHT THERMAL (A**2):tight thermal  
MEDIUM THERMAL (A**2):medium thermal  
LOOSE THERMAL 1 A (A**2):loose thermal  
TLS DETAILS  
NUMBER OF TLS GROUPS :  
TLS GROUP : _pdbx_refine_tls.id  
NUMBER OF COMPONENTS GROUP :  
COMPONENTS C SSSEQI TO C SSSEQI  
RESIDUE RANGE : _pdbx_refine_tls_group.beg_label_asym_id  
  _pdbx_refine_tls_group.beg_label_seq_id  
  _pdbx_refine_tls_group.end_label_asym_id  
  _pdbx_refine_tls_group.end_label_seq_id  
ORIGIN FOR THE GROUP (A): _pdbx_refine_tls.origin_x  
  _pdbx_refine_tls.origin_y  
  _pdbx_refine_tls.origin_z  
T TENSOR  
T11: T22: _pdbx_refine_tls.T[1][1]  
  _pdbx_refine_tls.T[2][2]  
T33: T12: _pdbx_refine_tls.T[3][3]  
  _pdbx_refine_tls.T[1][2]  
T13: T23: _pdbx_refine_tls.T[1][3]  
  _pdbx_refine_tls.T[2][3]  
L TENSOR  
L11: L22: _pdbx_refine_tls.L[1][1]  
  _pdbx_refine_tls.L[2][2]  
L33: L12: _pdbx_refine_tls.L[3][3]  
  _pdbx_refine_tls.L[1][2]  
L13: L23: _pdbx_refine_tls.L[1][3]  
  _pdbx_refine_tls.L[2][3]  
S TENSOR  
S11: S12: S13: _pdbx_refine_tls.S[1][1]  
  _pdbx_refine_tls.S[1][2]  
  _pdbx_refine_tls.S[1][3]  
S21: S22: S23: _pdbx_refine_tls.S[2][1]  
  _pdbx_refine_tls.S[2][2]  
  _pdbx_refine_tls.S[2][3]  
S31: S32: S33: _pdbx_refine_tls.S[3][1]  
  _pdbx_refine_tls.S[3][2]  
  _pdbx_refine_tls.S[3][3]  
BULK SOLVENT MODELLING.  
METHOD USED : _refine.solvent_model_details  
PARAMETERS FOR MASK CALCULATION  
VDW PROBE RADIUS : _refine.pdbx_solvent_vdw_probe_radii  
ION PROBE RADIUS : _refine.pdbx_solvent_ion_probe_radii  
SHRINKAGE RADIUS : _refine.pdbx_solvent_shrinkage_radii  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program SHELXL)

Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using SHELXL   
REFINEMENT.   
PROGRAM : SHELXL _computing.structure_refinement  
AUTHORS : G.M.SHELDRICK   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
FIT TO DATA USED IN REFINEMENT (NO CUTOFF).  
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff  
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff  
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff  
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff  
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff  
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all  
FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).  
R VALUE (WORKING + TEST SET, F>4SIG(F)) : _pdbx_refine.R_factor_all_4sig_cutoff  
R VALUE (WORKING SET, F>4SIG(F)) : _pdbx_refine.R_factor_obs_4sig_cutoff  
FREE R VALUE (F>4SIG(F)) : _pdbx_refine.free_R_factor_4sig_cutoff  
FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff  
FREE R VALUE TEST SET COUNT (F>4SIG(F)) : _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff  
TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : _pdbx_refine.number_reflns_obs_4sig_cutoff  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
MODEL REFINEMENT.  
OCCUPANCY SUM OF NON-HYDROGEN ATOMS : _refine_analyze.occupancy_sum_non_hydrogen  
OCCUPANCY SUM OF HYDROGEN ATOMS : _refine_analyze.occupancy_sum_hydrogen  
NUMBER OF DISCRETELY DISORDERED RESIDUES : _refine_analyze.number_disordered_residues  
NUMBER OF LEAST-SQUARES PARAMETERS : _refine.ls_number_parameters  
NUMBER OF RESTRAINTS : _refine.ls_number_restraints  
RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. _refine_ls_restr.dev_ideal  
BOND LENGTHS (A) :s_bond_d  
ANGLE DISTANCES (A) :s_angle_d  
SIMILAR DISTANCES (NO TARGET VALUES) (A) :s_similar_dist  
DISTANCES FROM RESTRAINT PLANES (A) :s_from_restr_planes  
ZERO CHIRAL VOLUMES (A**3) :s_zero_chiral_vol  
NON-ZERO CHIRAL VOLUMES (A**3) :s_non_zero_chiral_vol  
ANTI-BUMPING DISTANCE RESTRAINTS (A) :s_anti_bump_dis_restr  
RIGID-BOND ADP COMPONENTS (A**2) :s_rigid_bond_adp_cmpnt  
SIMILAR ADP COMPONENTS (A**2) :s_similar_adp_cmpnt  
APPROXIMATELY ISOTROPIC ADPS (A**2) :s_approx_iso_adps  
BULK SOLVENT MODELING.  
METHOD USED: _refine.solvent_model_details  
STEREOCHEMISTRY TARGET VALUES : _refine.pdbx_stereochemistry_target_values  
SPECIAL CASE: _refine.pdbx_stereochem_target_val_spec_case  
OTHER REFINEMENT REMARKS: _refine.details  


PDB record REMARK 3 (Program TNT)

 
Remark Field Name mmCIF Data Item  
REMARK 3: Refinement using TNT   
REFINEMENT.   
PROGRAM : TNT _computing.structure_refinement
AUTHORS : TRONRUD,TEN EYCK,MATTHEWS   
DATA USED IN REFINEMENT.  
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high  
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low  
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F  
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs  
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs  
USING DATA ABOVE SIGMA CUTOFF.  
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method  
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details  
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs  
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work  
FREE R VALUE : _refine.ls_R_factor_R_free  
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free  
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free  
USING ALL DATA, NO SIGMA CUTOFF.  
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff  
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff  
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff  
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff  
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff  
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all  
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.  
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein  
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid  
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand  
SOLVENT ATOMS : _refine_hist.number_atoms_solvent  
WILSON B VALUE (FROM FCALC, A**2) : _reflns.B_iso_Wilson_estimate  
RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT _refine_ls_restr.dev_ideal, .weight and .number  
BOND LENGTHS (A) :t_bond_d  
BOND ANGLES (DEGREES) :t_angle_deg  
TORSION ANGLES (DEGREES) :t_dihedral_angle_d  
PSEUDOROTATION ANGLES (DEGREES) :t_pseud_angle  
TRIGONAL CARBON PLANES (A) :t_trig_c_planes  
GENERAL PLANES (A) :t_gen_planes  
ISOTROPIC THERMAL FACTORS (A**2) :t_it  
NON-BONDED CONTACTS (A) :t_nbd  
INCORRECT CHIRAL-CENTERS (COUNT) :t_incorr_chiral_ct  
BULK SOLVENT MODELING.  
METHOD USED : _refine.solvent_model_details  
KSOL : _refine.solvent_model_param_ksol  
BSOL : _refine.solvent_model_param_bsol  
RESTRAINT LIBRARIES.  
STEREOCHEMISTRY : _refine.pdbx_stereochemistry_target_values  
ISOTROPIC THERMAL FACTOR RESTRAINTS : _refine.pdbx_isotropic_thermal_model  
OTHER REFINEMENT REMARKS: _refine.details  

PDB record REMARK 200

Remark Field Name mmCIF Data Item  
REMARK 200, X-ray Diffraction Experimental Details   
EXPERIMENTAL DETAILS  
EXPERIMENT TYPE : _exptl.method  
DATE OF DATA COLLECTION : _diffrn_detector.pdbx_collection_date  
TEMPERATURE (KELVIN) : _diffrn.ambient_temp  
PH : _exptl_crystal_grow.pH  
  _exptl_crystal_grow.pdbx_pH_range  
NUMBER OF CRYSTALS USED : _exptl.crystals_number  
  
SYNCHROTRON (Y/N) : _diffrn_source.ndb_synchrotron_y_n  
RADIATION SOURCE : _diffrn_source.source  
BEAMLINE : _diffrn_source.pdbx_synchrotron_beamline  
X-RAY GENERATOR MODEL : _diffrn_source.type  
MONOCHROMATIC OR LAUE (M/L) : _diffrn_radiation.pdbx_monochromatic_or_laue_m_l  
WAVELENGTH OR RANGE (A) : _diffrn_radiation.pdbx_wavelength  
MONOCHROMATOR : _diffrn_radiation.monochromator  
OPTICS : _diffrn_detector.details  
  
DETECTOR TYPE : _diffrn_detector.detector  
DETECTOR MANUFACTURER : _diffrn_detector.type  
INTENSITY-INTEGRATION SOFTWARE : _computing.data_collection  
DATA SCALING SOFTWARE : _computing.data_reduction  
  
NUMBER OF UNIQUE REFLECTIONS : _reflns.number_obs  
RESOLUTION RANGE HIGH (A) : _reflns.d_resolution_high  
RESOLUTION RANGE LOW (A) : _reflns.d_resolution_low  
REJECTION CRITERIA (SIGMA(I)) : _reflns.observed_criterion_sigma_I  
  
OVERALL.  
COMPLETENESS FOR RANGE (%) : _reflns.percent_possible_obs  
DATA REDUNDANCY : _reflns.pdbx_redundancy  
R MERGE (I) : _reflns.pdbx_Rmerge_I_obs  
R SYM (I) : _reflns.pdbx_Rsym_value  
FOR THE DATA SET : _reflns.pdbx_netI_over_av_sigmaI  
  
IN THE HIGHEST RESOLUTION SHELL.  
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : _reflns_shell.d_res_high  
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : _reflns_shell.d_res_low  
COMPLETENESS FOR SHELL (%) : _reflns_shell.percent_possible_all  
DATA REDUNDANCY IN SHELL : _reflns_shell.pdbx_redundancy  
R MERGE FOR SHELL (I) : _reflns_shell.Rmerge_I_obs  
R SYM FOR SHELL (I) : _reflns_shell.pdbx_Rsym_value  
FOR SHELL : _reflns_shell.meanI_over_sigI_obs  
  
DIFFRACTION PROTOCOL: _diffrn_radiation.pdbx_diffrn_protocol  
METHOD USED TO DETERMINE THE STRUCTURE: _refine.pdbx_method_to_determine_struct  
SOFTWARE USED: _computing.structure_solution  
STARTING MODEL: _refine.pdbx_starting_model  
  
REMARK: _exptl_crystal.description  
  _pdbx_nmr_details.text  


PDB record REMARK 280

Remark Field Name mmCIF Data Item  
REMARK 280, Crystal   
CRYSTAL  
SOLVENT CONTENT, VS (%): _exptl_crystal.density_percent_sol  
MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): _exptl_crystal.density_Matthews  
  
CRYSTALLIZATION CONDITIONS: _exptl_crystal_grow.pdbx_details  


PDB record REMARK 800

Remark Field Name mmCIF Data Item  
REMARK 800, Site   
SITE  
SITE_IDENTIFIER: _struct_site.id  
EVIDENCE_CODE: _struct_site.pdbx_evidence_code  
SITE_DESCRIPTION: _struct_site.details  

PDB record REMARK

Field Name mmCIF Data Item  
  Section     n.a.    
  Number     _pdbx_database_remark.id    
  Comment     _pdbx_database_remark.text    


PDB record DBREF/DBREF1/DBREF2

Field Name mmCIF Data Item  
  Section     n.a.    
  PDB_ID_Code     _struct_ref_seq.pdbx_PDB_id_code    
  Strand_ID     _struct_ref_seq.pdbx_strand_id    
  Begin_Residue_Number     _struct_ref_seq.seq_align_beg    
  Begin_Ins_Code     _struct_ref_seq.pdbx_seq_align_beg_ins_code    
  End_Residue_Number     _struct_ref_seq.seq_align_end    
  End_Ins_Code     _struct_ref_seq.pdbx_seq_align_end_ins_code    
  Database     _struct_ref.db_name    
  Database_Accession_No     _struct_ref_seq.pdbx_db_accession    
  Database_ID_Code     _struct_ref.db_code    
  Database_Begin_Residue_Number     _struct_ref_seq.db_align_beg    
  Databaes_Begin_Ins_Code     _struct_ref_seq.pdbx_db_align_beg_ins_code    
  Database_End_Residue_Number     _struct_ref_seq.db_align_end    
  Databaes_End_Ins_Code     _struct_ref_seq.pdbx_db_align_end_ins_code    


PDB record SEQADV

Field Name mmCIF Data Item  
  Section     n.a.    
  PDB_ID_Code     _struct_ref_seq_dif.pdbx_pdb_id_code    
  PDB_Res_Name_In_Conflict     _struct_ref_seq_dif.mon_id    
  PDB_Strand_ID     _struct_ref_seq_dif.pdbx_pdb_strand_id    
  PDB_Residue_Number     _struct_ref_seq_dif.seq_num    
  PDB_Ins_Code     _struct_ref_seq_dif.pdbx_pdb_ins_code    
  Sequence_Database     _struct_ref_seq_dif.pdbx_seq_db_name    
  Seq_Database_Accession_No     _struct_ref_seq_dif.pdbx_seq_db_accession_code    
  Seq_Res_Name     _struct_ref_seq_dif.db_mon_id    
  Seq_Residue_Number     _struct_ref_seq_dif.pdbx_seq_db_seq_num    
  Conflict_Comment     _struct_ref_seq_dif.details    


PDB record SEQRES

Field Name mmCIF Data Item  
  Section     n.a.    
  Serial_No     n.a.    
  Strand_ID     _pdbx_poly_seq_scheme.asym_id    
  Strand_Length     n.a.    
  Residue_Name01     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name02     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name03     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name04     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name05     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name06     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name07     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name08     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name09     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name10     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name11     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name12     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    
  Residue_Name13     _entity_poly_seq.mon_id   - and/or -
    _pdbx_poly_seq_scheme.mon_id    


PDB record MODRES

Field Name mmCIF Data Item  
  Section     _struct_conn.conn_type_id   - and/or -
    _struct_conn_type.id    
  PDB_ID_Code     _struct_conn.pdbx_PDB_id    
  Residue_Name_Used     _struct_conn.ptnr1_label_comp_id    
  Strand_ID     _struct_conn.ptnr1_label_asym_id    
  Residue_Number     _struct_conn.ptnr1_label_seq_id    
  Ins_Code     _struct_conn.pdbx_ptnr1_PDB_ins_code    
  Standard_Residue_Name     _struct_conn.pdbx_ptnr1_standard_comp_id    
  Modification_Description     _struct_conn.details    


PDB record HET

Field Name mmCIF Data Item  
  Section     n.a.    
  Het_Group_ID     _ndb_nonstandard_list.id    
  Het_Strand_ID     _ndb_nonstandard_list.label_asym_id   - and/or -
    _ndb_nonstandard_list.auth_asym_id    
  Het_Seq_No     _ndb_nonstandard_list.label_seq_id   - and/or -
    _ndb_nonstandard_list.auth_seq_id    
  Het_Ins_Code     _ndb_nonstandard_list.ins_code    
  Het_No_Atoms     _ndb_nonstandard_list.number_atoms_nh    
  Het_Text     n.a.    


PDB record HETNAM

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Het_Group_ID     n.a.    
  Chemical_Name     _chem_comp.name    


PDB record HETSYN

Field Name mmCIF Data Item  
  Section     n.a.    
  Continuation     n.a.    
  Het_Group_ID     n.a.    
  Synonyms     _chem_comp.pdbx_synonyms    


PDB record FORMUL

Field Name mmCIF Data Item  
  Section     n.a.    
  Formula_Component_No     _chem_comp.pdbx_component_no    
  Het_Group_ID     _chem_comp.id    
  Continuation     n.a.    
  Formula_MW     _chem_comp.formula_weight    
  Formula     _chem_comp.formula    


PDB record HELIX

Field Name mmCIF Data Item  
  Section     _struct_conf.conf_type_id   - and/or -
    _struct_conf_type.id    
  Serial_No     _struct_conf.id    
  Helix_id     _struct_conf.pdbx_PDB_helix_id    
  Beg_NDB_res_name     _struct_conf.beg_label_comp_id    
  Beg_NDB_Strand_ID     _struct_conf.beg_label_asym_id    
  Beg_NDB_res_num     _struct_conf.beg_label_seq_id    
  Beg_NDB_ins_code     _struct_conf.pdbx_beg_PDB_ins_code    
  End_NDB_res_name     _struct_conf.end_label_comp_id    
  End_NDB_Strand_ID     _struct_conf.end_label_asym_id    
  End_NDB_res_num     _struct_conf.end_label_seq_id    
  End_NDB_ins_code     _struct_conf.pdbx_end_PDB_ins_code    
  Helix_class     _struct_conf.pdbx_PDB_helix_class    
  Details     _struct_conf.details    
  Length     _struct_conf.pdbx_PDB_helix_length    


PDB record SHEET

Field Name mmCIF Data Item  
  Section     n.a.    
  Range_id     _pdbx_struct_sheet_hbond.range_id_2   - and/or -
    _struct_sheet_hbond.range_id_1   - and/or -
    _struct_sheet_order.range_id_1   - and/or -
    _struct_sheet_order.range_id_2   - and/or -
    _struct_sheet_range.id    
  Sheet_id     _pdbx_struct_sheet_hbond.sheet_id   - and/or -
    _struct_sheet.id   - and/or -
    _struct_sheet_hbond.sheet_id   - and/or -
    _struct_sheet_order.sheet_id   - and/or -
    _struct_sheet_range.sheet_id    
  Number_of_strands     _struct_sheet.number_strands    
  Beg_NDB_res_name     _struct_sheet_range.beg_label_comp_id    
  Beg_NDB_Strand_ID     _struct_sheet_range.beg_label_asym_id    
  Beg_NDB_res_num     _struct_sheet_range.beg_label_seq_id    
  Beg_NDB_ins_code     _struct_sheet_range.pdbx_beg_PDB_ins_code    
  End_NDB_res_name     _struct_sheet_range.end_label_comp_id    
  End_NDB_Strand_ID     _struct_sheet_range.end_label_asym_id    
  End_NDB_res_num     _struct_sheet_range.end_label_seq_id    
  End_NDB_ins_code     _struct_sheet_range.pdbx_end_PDB_ins_code    
  Sense     _struct_sheet_order.sense    
  H_bond_cur_str_NDB_atom_id     _pdbx_struct_sheet_hbond.range_2_label_atom_id   - and/or -
    _struct_sheet_hbond.range_1_beg_label_atom_id    
  H_bond_cur_str_NDB_res_name     _pdbx_struct_sheet_hbond.range_2_label_comp_id   - and/or -
    _struct_sheet_hbond.pdbx_range_1_beg_label_comp_id    
  H_bond_cur_str_NDB_Strand_ID     _pdbx_struct_sheet_hbond.range_2_label_asym_id   - and/or -
    _struct_sheet_hbond.pdbx_range_1_beg_label_asym_id    
  H_bond_cur_str_NDB_res_num     _pdbx_struct_sheet_hbond.range_2_label_seq_id   - and/or -
    _struct_sheet_hbond.range_1_beg_label_seq_id    
  H_bond_cur_str_NDB_ins_code     _pdbx_struct_sheet_hbond.range_2_PDB_ins_code   - and/or -
    _struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code    
  H_bond_prev_str_NDB_atom_id     _pdbx_struct_sheet_hbond.range_1_label_atom_id   - and/or -
    _struct_sheet_hbond.range_1_end_label_atom_id    
  H_bond_prev_str_NDB_res_name     _pdbx_struct_sheet_hbond.range_1_label_comp_id   - and/or -
    _struct_sheet_hbond.pdbx_range_1_end_label_comp_id    
  H_bond_prev_str_NDB_Strand_ID     _pdbx_struct_sheet_hbond.range_1_label_asym_id   - and/or -
    _struct_sheet_hbond.pdbx_range_1_end_label_asym_id    
  H_bond_prev_str_NDB_res_num     _pdbx_struct_sheet_hbond.range_1_label_seq_id   - and/or -
    _struct_sheet_hbond.range_1_end_label_seq_id    
  H_bond_prev_str_NDB_ins_code     _pdbx_struct_sheet_hbond.range_1_PDB_ins_code   - and/or -
    _struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code    


PDB record SSBOND

Field Name mmCIF Data Item  
  Section     _struct_conn.conn_type_id   - and/or -
    _struct_conn_type.id    
  Serial_No     _struct_conn.id    
  NDB_Res_Name_CYS_1     _struct_conn.ptnr1_label_comp_id    
  NDB_Strand_ID_CYS_1     _struct_conn.ptnr1_label_asym_id    
  NDB_Res_No_CYS_1     _struct_conn.ptnr1_label_seq_id    
  NDB_Ins_Code_CYS_1     _struct_conn.pdbx_ptnr1_PDB_ins_code    
  NDB_Res_Name_CYS_2     _struct_conn.ptnr2_label_comp_id    
  NDB_Strand_ID_CYS_2     _struct_conn.ptnr2_label_asym_id    
  NDB_Res_No_CYS_2     _struct_conn.ptnr2_label_seq_id    
  NDB_Ins_Code_CYS_2     _struct_conn.pdbx_ptnr2_PDB_ins_code    
  Symmetry_Operator_1     _struct_conn.ptnr1_symmetry    
  Symmetry_Operator_2     _struct_conn.ptnr2_symmetry    
  Distance     _struct_conn.pdbx_dist_value    


PDB record LINK

Field Name mmCIF Data Item  
  Section     _struct_conn.conn_type_id   - and/or -
    _struct_conn_type.id    
  Atom_Name_1     _struct_conn.ptnr1_label_atom_id    
  Alt_Loc_1     _struct_conn.pdbx_ptnr1_label_alt_id    
  Residue_Name_1     _struct_conn.ptnr1_label_comp_id    
  Strand_ID_1     _struct_conn.ptnr1_label_asym_id    
  Residue_Number_1     _struct_conn.ptnr1_label_seq_id    
  Ins_Code_1     _struct_conn.pdbx_ptnr1_PDB_ins_code    
  Atom_Name_2     _struct_conn.ptnr2_label_atom_id    
  Alt_Loc_2     _struct_conn.pdbx_ptnr2_label_alt_id    
  Residue_Name_2     _struct_conn.ptnr2_label_comp_id    
  Strand_ID_2     _struct_conn.ptnr2_label_asym_id    
  Residue_Number_2     _struct_conn.ptnr2_label_seq_id    
  Ins_Code_2     _struct_conn.pdbx_ptnr2_PDB_ins_code    
  Symmetry_Operator_1     _struct_conn.ptnr1_symmetry    
  Symmetry_Operator_2     _struct_conn.ptnr2_symmetry    
  Distance     _struct_conn.pdbx_dist_value    


PDB record CISPEP

Field Name mmCIF Data Item  
  Section     n.a.    
  Serial_No     _struct_mon_prot_cis.pdbx_id    
  Residue_Name_1     _struct_mon_prot_cis.auth_comp_id    
  Strand_ID_1     _struct_mon_prot_cis.auth_asym_id    
  Sequence_Number_1     _struct_mon_prot_cis.auth_seq_id    
  Ins_Code_1     _struct_mon_prot_cis.pdbx_PDB_ins_code    
  Residue_Name_2     _struct_mon_prot_cis.pdbx_auth_comp_id_2    
  Strand_ID_2     _struct_mon_prot_cis.pdbx_auth_asym_id_2    
  Sequence_Number_2     _struct_mon_prot_cis.pdbx_auth_seq_id_2    
  Ins_Code_2     _struct_mon_prot_cis.pdbx_PDB_ins_code_2    
  Model_Num     _struct_mon_prot_cis.pdbx_PDB_model_num    
  Angle     _struct_mon_prot_cis.pdbx_omega_angle    


PDB record SITE

Field Name mmCIF Data Item  
  Section     n.a.    
  Serial_No     _struct_site_gen.id    
  Site_ID     _struct_site_gen.site_id    
  Residue_No     _struct_site_gen.pdbx_num_res    
  Residue_Name_1     _struct_site_gen.label_comp_id   - and/or -
    _struct_site_gen.auth_comp_id    
  Strand_ID_1     _struct_site_gen.label_asym_id   - and/or -
    _struct_site_gen.auth_asym_id    
  Seq_No_1     _struct_site_gen.label_seq_id   - and/or -
    _struct_site_gen.auth_seq_id    
  Ins_Code_1     _struct_site_gen.pdbx_auth_ins_code    
  Residue_Name_2     _struct_site_gen.label_comp_id   - and/or -
    _struct_site_gen.auth_comp_id    
  Strand_ID_2     _struct_site_gen.label_asym_id   - and/or -
    _struct_site_gen.auth_asym_id    
  Seq_No_2     _struct_site_gen.label_seq_id   - and/or -
    _struct_site_gen.auth_seq_id    
  Ins_Code_2     _struct_site_gen.pdbx_auth_ins_code    
  Residue_Name_3     _struct_site_gen.label_comp_id   - and/or -
    _struct_site_gen.auth_comp_id    
  Strand_ID_3     _struct_site_gen.label_asym_id   - and/or -
    _struct_site_gen.auth_asym_id    
  Seq_No_3     _struct_site_gen.label_seq_id   - and/or -
    _struct_site_gen.auth_seq_id    
  Ins_Code_3     _struct_site_gen.pdbx_auth_ins_code    
  Residue_Name_4     _struct_site_gen.label_comp_id   - and/or -
    _struct_site_gen.auth_comp_id    
  Strand_ID_4     _struct_site_gen.label_asym_id   - and/or -
    _struct_site_gen.auth_asym_id    
  Seq_No_4     _struct_site_gen.label_seq_id   - and/or -
    _struct_site_gen.auth_seq_id    
  Ins_Code_4     _struct_site_gen.pdbx_auth_ins_code    


PDB record CRYST1

Field Name mmCIF Data Item  
  Section     n.a.    
  a     _cell.length_a    
  b     _cell.length_b    
  c     _cell.length_c    
  Alpha     _cell.angle_alpha    
  Beta     _cell.angle_beta    
  Gamma     _cell.angle_gamma    
  Space_Group     _symmetry.space_group_name_H-M    
  Z     _cell.Z_PDB    


PDB record ORIGX

Field Name mmCIF Data Item  
  Section     n.a.    
  X     _database_PDB_matrix.origx[1][1]   - and/or -
    _database_PDB_matrix.origx[2][1]   - and/or -
    _database_PDB_matrix.origx[3][1]    
  Y     _database_PDB_matrix.origx[1][2]   - and/or -
    _database_PDB_matrix.origx[2][2]   - and/or -
    _database_PDB_matrix.origx[3][2]    
  Z     _database_PDB_matrix.origx[1][3]   - and/or -
    _database_PDB_matrix.origx[2][3]   - and/or -
    _database_PDB_matrix.origx[3][3]    
  T     _database_PDB_matrix.origx_vector[1]   - and/or -
    _database_PDB_matrix.origx_vector[2]   - and/or -
    _database_PDB_matrix.origx_vector[3]    


PDB record SCALE

Field Name mmCIF Data Item  
  Section     n.a.    
  X     _atom_sites.fract_transf_matrix[1][1]   - and/or -
    _atom_sites.fract_transf_matrix[2][1]   - and/or -
    _atom_sites.fract_transf_matrix[3][1]    
  Y     _atom_sites.fract_transf_matrix[1][2]   - and/or -
    _atom_sites.fract_transf_matrix[2][2]   - and/or -
    _atom_sites.fract_transf_matrix[3][2]    
  Z     _atom_sites.fract_transf_matrix[1][3]   - and/or -
    _atom_sites.fract_transf_matrix[2][3]   - and/or -
    _atom_sites.fract_transf_matrix[3][3]    
  U     _atom_sites.fract_transf_vector[1]   - and/or -
    _atom_sites.fract_transf_vector[2]   - and/or -
    _atom_sites.fract_transf_vector[3]    


PDB record MTRIX

Field Name mmCIF Data Item  
  Section     n.a.    
  SerialNo     _struct_ncs_oper.id    
  X     _struct_ncs_oper.matrix[1][1]   - and/or -
    _struct_ncs_oper.matrix[2][1]   - and/or -
    _struct_ncs_oper.matrix[3][1]    
  Y     _struct_ncs_oper.matrix[1][2]   - and/or -
    _struct_ncs_oper.matrix[2][2]   - and/or -
    _struct_ncs_oper.matrix[3][2]    
  Z     _struct_ncs_oper.matrix[1][3]   - and/or -
    _struct_ncs_oper.matrix[2][3]   - and/or -
    _struct_ncs_oper.matrix[3][3]    
  V     _struct_ncs_oper.vector[1]   - and/or -
    _struct_ncs_oper.vector[2]   - and/or -
    _struct_ncs_oper.vector[3]    
  IGIVEN     _struct_ncs_oper.code    


PDB record MODEL

Field Name mmCIF Data Item  
  Section     n.a.    
  SerialNo     _atom_site.pdbx_PDB_model_num    


PDB records ATOM/HETATM/SIGATM

Field Name mmCIF Data Item  
  Section     _atom_site.group_PDB    
  Serial_No     _atom_site.id    
  Atom_Name     _atom_site.auth_atom_id    
  Alt_Loc     _atom_site.label_alt_id    
  Residue_Name     _atom_site.auth_comp_id    
  Strand_ID     _atom_site.auth_asym_id    
  Residue_No     _atom_site.auth_seq_id    
  Ins_Code     _atom_site.pdbx_PDB_ins_code    
  X     _atom_site.Cartn_x    
  Y     _atom_site.Cartn_y    
  Z     _atom_site.Cartn_z    
  Occupancy     _atom_site.occupancy    
  T_Factor     _atom_site.B_iso_or_equiv    
  Sigma_X     _atom_site.Cartn_x_esd    
  Sigma_Y     _atom_site.Cartn_y_esd    
  Sigma_Z     _atom_site.Cartn_z_esd    
  Sigma_Occupancy     _atom_site.occupancy_esd    
  Sigma_T_Factor     _atom_site.B_iso_or_equiv_esd    


PDB record ANISOU/SIGUIJ

Field Name mmCIF Data Item  
  Section     n.a.    
  Serial_No     _atom_site_anisotrop.id    
  Atom_Name     _atom_site_anisotrop.pdbx_auth_atom_id    
  Alt_Loc     _atom_site_anisotrop.pdbx_label_alt_id    
  Residue_Name     _atom_site_anisotrop.pdbx_auth_comp_id    
  Strand_ID     _atom_site_anisotrop.pdbx_auth_asym_id    
  Residue_No     _atom_site_anisotrop.pdbx_auth_seq_id    
  Ins_Code     _atom_site_anisotrop.pdbx_PDB_ins_code    
  U11     _atom_site_anisotrop.U[1][1]    
  U22     _atom_site_anisotrop.U[2][2]    
  U33     _atom_site_anisotrop.U[3][3]    
  U12     _atom_site_anisotrop.U[1][2]    
  U13     _atom_site_anisotrop.U[1][3]    
  U23     _atom_site_anisotrop.U[2][3]    
  Sigma_U11     _atom_site_anisotrop.U[1][1]_esd    
  Sigma_U22     _atom_site_anisotrop.U[2][2]_esd    
  Sigma_U33     _atom_site_anisotrop.U[3][3]_esd    
  Sigma_U12     _atom_site_anisotrop.U[1][2]_esd    
  Sigma_U13     _atom_site_anisotrop.U[1][3]_esd    
  Sigma_U23     _atom_site_anisotrop.U[2][3]_esd    




PDB record CONECT

Connectivity records are are derived from the mmCIF category CHEM_COMP, CHEM_COMP_ATOM, and CHEM_COMP_BOND.

 

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